Z-His(Dnp)-OH - ≥95% , CAS No.63013-46-7

CAS: 63013-46-7 Cat. No.: S304210 Molecular Weight: 455.38 PubChem CID: 11676860

GRADE & PURITY ≥95%

Synonyms

Nalpha-cbz-nim-dnp-l-his | (2S)-3-[1-(2,4-dinitrophenyl)imidazol-4-yl]-2-(phenylmethoxycarbonylamino)propanoic acid | (2S)-2-{[(benzyloxy)carbonyl]amino}-3-[1-(2,4-dinitrophenyl)-1H-imidazol-4-yl]propanoic acid | AKOS027338208 | DS-12838 | (S)-2-(((Benzyl

Storage

Store at -20°C,Desiccated

Shipped In

Ice chest + Ice pads

Specifications

Synonyms

Nalpha-cbz-nim-dnp-l-his | (2S)-3-[1-(2, 4-dinitrophenyl)imidazol-4-yl]-2-(phenylmethoxycarbonylamino)propanoic acid | (2S)-2-{[(benzyloxy)carbonyl]amino}-3-[1-(2, 4-dinitrophenyl)-1H-imidazol-4-yl]propanoic acid | AKOS027338208 | DS-12838 | (S)-2-(((Benzyl

Specifications & Purity

≥95%

Storage

Store at -20°C, Desiccated

Shipped In

Ice chest + Ice pads

This product requires cold chain shipping. Ground and other economy services are not available.

Purity

≥95%

Names and Identifiers

• Pubchem Sid: 504766643
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504766643
• Canonical Smiles: C1=CC=C(C=C1)COC(=O)NC(CC2=CN(C=N2)C3=C(C=C(C=C3)[N+](=O)[O-])[N+](=O)[O-])C(=O)O
• IUPAC Name: (2S)-3-[1-(2,4-dinitrophenyl)imidazol-4-yl]-2-(phenylmethoxycarbonylamino)propanoic acid
• InChIKey: GHVOUAVUVLSUDB-INIZCTEOSA-N
• INCHI: 1S/C20H17N5O8/c26-19(27)16(22-20(28)33-11-13-4-2-1-3-5-13)8-14-10-23(12-21-14)17-7-6-15(24(29)30)9-18(17)25(31)32/h1-7,9-10,12,16H,8,11H2,(H,22,28)(H,26,27)/t16-/m0/s1
• Isomeric SMILES: C1=CC=C(C=C1)COC(=O)N[C@@H](CC2=CN(C=N2)C3=C(C=C(C=C3)[N+](=O)[O-])[N+](=O)[O-])C(=O)O
• PubChem CID: 11676860
• Molecular Weight: 455.38

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • Class Carboxylic acids and derivatives
      • Subclass Amino acids, peptides, and analogues
        • Level5 Amino acids and derivatives
          • Level6 Alpha amino acids and derivatives
            • Level7 Histidine and derivatives

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Class: Carboxylic acids and derivatives
• Subclass: Amino acids, peptides, and analogues
• Intermediate Tree Nodes: Amino acids and derivatives - Alpha amino acids and derivatives
• Direct Parent: Histidine and derivatives
• Alternative Parents: Phenylimidazoles Benzyloxycarbonyls Nitrobenzenes Imidazolyl carboxylic acids and derivatives Nitroaromatic compounds N-substituted imidazoles Carbamate esters Heteroaromatic compounds Azacyclic compounds Propargyl-type 1,3-dipolar organic compounds Carboxylic acids Monocarboxylic acids and derivatives Organic oxoazanium compounds Organic zwitterions Hydrocarbon derivatives Organic salts Carbonyl compounds Organonitrogen compounds Organic oxides
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Histidine or derivatives - 1-phenylimidazole - Benzyloxycarbonyl - Nitrobenzene - Nitroaromatic compound - Imidazolyl carboxylic acid derivative - Monocyclic benzene moiety - N-substituted imidazole - Benzenoid - Azole - Imidazole - Heteroaromatic compound - Carbamic acid ester - Organic nitro compound - C-nitro compound - Allyl-type 1,3-dipolar organic compound - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Carboxylic acid - Azacycle - Organic oxoazanium - Organoheterocyclic compound - Monocarboxylic acid or derivatives - Organic zwitterion - Organic nitrogen compound - Organonitrogen compound - Hydrocarbon derivative - Organooxygen compound - Carbonyl group - Organic oxide - Organic oxygen compound - Organic salt - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as histidine and derivatives. These are compounds containing cysteine or a derivative thereof resulting from reaction of cysteine at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom.
• External Descriptors: Not available

Data sources

1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.

DOI: 10.1186/s13321-016-0174-y

Chemical and Physical Properties

• Boil Point(°C): 739.2±60.0°C at 760 mmHg
• Molecular Weight: 455.400 g/mol
• XLogP3: 2.500
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 9
• Rotatable Bond Count: 8
• Exact Mass: 455.108 Da
• Monoisotopic Mass: 455.108 Da
• Topological Polar Surface Area: 185.000 Ų
• Heavy Atom Count: 33
• Formal Charge: 0
• Complexity: 720.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 1
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1